3-hydroxy-N-[4-(2-methoxyphenyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 492247
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)NC(=O)N1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C22H26N2O4/c1-27-20-5-3-2-4-19(20)16-6-8-17(9-7-16)23-21(26)24-12-10-22(11-13-24)14-18(25)15-28-22/h2-9,18,25H,10-15H2,1H3,(H,23,26)
• InChIKey: NOZRJUADTBHMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[4-(2-methoxyphenyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[4-(2-methoxyphenyl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-(2'-methoxybiphenyl-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.241353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9573715
• LogD (pH = 7.4): 1.957371
• Log P: 1.9573716
• 摩尔折射率: 108.2145 cm^3
• 极化性: 42.5489 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.78
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3